Ir(p-CF3-ppy)3

Introduction

CAS No. :	500295-52-3	MDL No. :	MFCD31657272
Formula :	C36H21F9IrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	858.77	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	167.79
TPSA :	14.79 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.4
Log Po/w (WLOGP) :	13.98
Log Po/w (MLOGP) :	5.69
Log Po/w (SILICOS-IT) :	7.55
Consensus Log Po/w :	7.52

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.79
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-10.65
Solubility :	0.0000000191 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.51
Solubility :	0.0000000027 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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